1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine

C16H16BrF3N2S — CID 3411772

IUPAC1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2
InChIKeyNKRJSAURMURCJK-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.52
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine

1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 3411772) has the molecular formula C16H16BrF3N2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID3411772
Molecular FormulaC16H16BrF3N2S
Molecular Weight405.28 g/mol
Exact Mass404.02
IUPAC Name1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2
InChIKeyNKRJSAURMURCJK-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[5-(4-Bromophenyl)thiophen-2-yl]methyl}piperazine
CID 42951112
1-{[5-(2-Fluorophenyl)thiophen-2-yl]methyl}piperazine
CID 28818943
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 42883828
1-((5-(3-Fluorophenyl)thiophen-2-yl)methyl)piperazine
CID 28819331
1-Benzyl-4-[(5-bromothiophen-2-yl)methyl]piperazine
CID 1068042
1-[(2-Fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3694081
1-[Thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 5224368
N-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43400730
1-ethyl-N-[[4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine
CID 58788226
1-ethyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]piperidin-4-amine
CID 58788336
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine
CID 59323418
2-Phenyl-4-[2-(trifluoromethyl)thiophen-3-yl]piperidine
CID 70282991

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 3411772) is 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccccc1C(c1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is NKRJSAURMURCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 405.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 3411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).